Investigate the structures and dynamics of biomolecules that are difficult to measure experimentally through simulation.
Keywords: Molecular simulation, biomolecules, integrated modeling, free energy calculation.
Many life phenomena, including various diseases, are caused by biomolecules such as proteins, and observing molecular structures and dynamics in the microscopic realm is crucial for understanding these phenomena and for fundamental treatments of diseases. Molecular dynamics simulation is a technique that allows for the "direct" observation of microscopic behavior by reconstructing biomolecular models with atomic resolution in a computer and moving the molecules according to physical laws. Coupled with the computational power of computers, this technique has developed to the point where it is referred to as a computational microscope and is actively used as a method to complement experiments. However, there are two challenges to contributing to drug discovery and materials development: "too much computation time" and "limitations in model accuracy." To address the first challenge, we are working on introducing efficient algorithms to predict loop structures of next-generation antibodies in a shorter time. For the second challenge, we are developing methods that integrate experimental data and simulations using statistical mathematics and machine learning to achieve more accurate observations.
- Company：埼玉大学 オープンイノベーションセンター
- Price：Other
